1. Markup in Atomic and Molecular Simulations: Implementation & Issues Jon Wakelin Dept. Earth Sciences University of Cambridge

2. Overview Background – The problem A solution An Implementation Demo Summary

3. Background (1) The computational chemistry and physics communities have more data than ever before Advances in Computer power Access to HPC facilities Algorithmic & scientific advances Better exploitation of existing facilities (Grid) High throughput computing (Condor) Same factors have lead to qualitative changes in data Can now attempt new kinds of calculations

4. Background (2) The majority of this data is reused Starts in a database Passed into a program Post-processed Visualized, etc… Most notably… Structures/Coordinates Forcefields/Interatomic potentials Basis Sets Pseudopotentials

5. Background (3) So the nature of our data has changed but the way we deal with it has not Still rely on bespoke text and binary formats Issues such as interoperability, data management and data reuse are tackled in an informal or ad hoc manner Binary markup languages (NetCDF, HDF)

6. A solution XML Allows the user to describe data of arbitrary structure Or… allows the user to structure his/her data arbitrarily Provides us with a known format (i.e. it is easy to parse) Many free tools and standards ~7 years old, so fairly well road tested CML (Chemical Markup Language) Extensions to CML core for simulations - CMLComp CML is not tied to a particular chemistry or physics program

7. What will markup do for us? Facilitate data exchange Between chemistry and physics software, but also… Easier to extract data to databases Facilitates other tasks such as data-mining Make data producers more accountable Schemas and related technologies Dictionaries Reduce Software development (eventually) No need to support multiple formats No need to write ‘converters’ Standard libraries for processing CML

8. Data Exchange (examples) Equilibrate MD in DLPOLY then continue in SIESTA Visualize output from Gaussian in Jmol Compare timings between VASP and CASTEP Take structure from ICSD and relax in SIESTA Develop forcefield in GULP use in DLPOLY Calculate property X in Dalton and property Y in GAMES And so on… in fact while these examples should be familiar to us all, they are essentially trivial, however… Grid/Condor facilitate hi-throughput computing Often want to create complex workflow schemes E.g. using Condor’s DAG Manager But there is no prescription for how to handle the data as it ‘flows’

9. In.xml COD E Out.xm l Parse r In.txt COD E Out.xm l In.xml In.txt COD E Out.txt Parse r In.txt COD E Out.txt Out.xm l In.xml Parse r Design 1 Design 2Design 3

10. Design 1 Only option when you don’t have access to source code Input: XSL or program using SAX, DOM Output: JumboMarker Programs Using this Design: MOPAC, Gaussian Pros & Cons +Generality – it will work for any code! +Don't need access to the source code - Requires more user intervention - Parsing text to create XML! - Need to know all combinations that the code can throw at you - Is at the mercy of changes to the output by the code developers.

11. Design 2 When you have access to the source code When you are using Fortran Input: XSL, program with SAX, DOM Output: Jumbo90, WXML Examples: SIESTA, GULP, DLPOLY Pros and Cons +Avoid Tricky text => XML conversion +Only have to maintain a single program +Simpler from point of view of end user - End user still has to convert CML => text

12. Design 3 When you have access to the source code Input/Output: DOM Examples: Jmol, JChemEdit, openBabel Pros and Cons +Simplest for end user - Most Chem/Phys programs still written in Fortran Limited XML support for Fortran - CML is not the file format of your program A CML file is not guaranteed to contain all the info you need Alternatively it may contain to much “Towards a common data and command …”

13. Implementation - Output An F90 library for creating well-formed XML WXML (A. Garcia) An F90 library for formatting CML Jumbo90 Provides convenience routines for creating CML elements Has been used in SIESTA, GULP, DLPOLY We should look to auto-generate these libraries But output is the easy part...

14. Implementation - Input Could link to libxml2 (C Library) Could implement SAX or DOM in Fortran Several groups have tried this A. Garcia has an F90 SAX parser We have built an F95 DOM parser on top of this Currently supports DOM 1.0 Could we go one step further? Could we implement a CML-DOM in Fortran? Generic W3 DOM Vs. language specific DOM E.g. MathML-DOM, SVG-DOM, CML-DOM

15. XML as a tree Jon Smith 20 60 Perso n Nam e Stats FstSec Heigh t Wiegh t Jon Smith 2060

16. Generic DOM Tree Elemen t Text = person = stats = weight = 60

17. Generic DOM Implementation in F95 Inheritance Vs. flattened view Similarities with C’s libxml implementation Using Linked-lists/pointers Functions return pointer to data structures Remember to use pointer syntax!!!! Things to do No Validation No Xpath No 16 bit strings Benefits Portable Live nodes

18. Demo siesta.xml – H 2 O siesta.xml siesta.html – H 2 O siesta.html siesta.html – Pyrophyllite siesta.html gulp.html – Al/Cu cluster gulp.html

19. Summary Began with three Observations: Quantitative and Qualititative changes in our Data Data exchange is essential (even in the simplest calculation) Bespoke data formats and ad hoc solutions for data exchange Changing the way we deal with data, will: Facilitate data exchange and interoperability Make data and data producers more accountable Reduce code development (but not yet) Implementation Design depends on: access to source, programming language Output – Jumbo90/WXML Input – F90 implementations of SAX/DOM/CML-DOM

20. Acknowledgments P. Murray-Rust & A. Garcia NERC